UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-fluoroethylsulfanylformamidine 2-fluoroethylsulfanylformamidine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS2-2-E Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic Eukaryotes 140 1.37 Binding ≤ 10μM
NOS3-5-E Nitric Oxide Synthase, Endothelial (cluster #5 Of 7), Eukaryotic Eukaryotes 1260 1.18 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.21 0.71 -33.01 4 2 1 52 123.176 3 ↓
Hi High (pH 8-9.5) 0.21 0.73 -5.21 3 2 0 50 122.168 3 ↓

Analogs

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Popular Name: DNC003588 DNC003588

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 3200 1.10 Binding ≤ 10μM
NOS2-2-E Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic Eukaryotes 2900 1.11 Binding ≤ 10μM
NOS3-5-E Nitric Oxide Synthase, Endothelial (cluster #5 Of 7), Eukaryotic Eukaryotes 7100 1.03 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.42 0.96 -26.9 3 2 1 38 117.197 0 ↓
Hi High (pH 8-9.5) 0.42 0.92 -5.32 2 2 0 36 116.189 0 ↓

Analogs

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Popular Name: (ethylsulfanyl)methanimidamide hydrobromide (ethylsulfanyl)methanimidamide h…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 29 1.76 Binding ≤ 10μM
NOS2-2-E Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic Eukaryotes 160 1.59 Binding ≤ 10μM
NOS3-5-E Nitric Oxide Synthase, Endothelial (cluster #5 Of 7), Eukaryotic Eukaryotes 1300 1.37 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.29 0.49 -28.44 4 2 1 52 105.186 2 ↓
Hi High (pH 8-9.5) 0.29 0.6 -3.56 3 2 0 50 104.178 2 ↓

Analogs

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Popular Name: 2-Methyl-2-thiopseudourea hemisulfate 2-Methyl-2-thiopseudourea hemisu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 160 1.90 Binding ≤ 10μM
NOS2-6-E Nitric Oxide Synthase, Inducible (cluster #6 Of 9), Eukaryotic Eukaryotes 3000 1.55 Binding ≤ 10μM
NOS3-5-E Nitric Oxide Synthase, Endothelial (cluster #5 Of 7), Eukaryotic Eukaryotes 7000 1.44 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.09 -0.39 -28.46 4 2 1 52 91.159 1 ↓
Hi High (pH 8-9.5) -0.09 -0.26 -3.76 3 2 0 50 90.151 1 ↓

Analogs

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Popular Name: 2-amino-2-thiazoline hydrochloride 2-amino-2-thiazoline hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 410 1.49 Binding ≤ 10μM
NOS2-2-E Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic Eukaryotes 900 1.41 Binding ≤ 10μM
NOS3-5-E Nitric Oxide Synthase, Endothelial (cluster #5 Of 7), Eukaryotic Eukaryotes 1100 1.39 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.02 0.66 -27.86 3 2 1 40 103.17 0 ↓
Ref Reference (pH 7) 0.15 0.57 -27.91 3 2 1 38 103.17 0 ↓
Hi High (pH 8-9.5) 0.15 0.57 -7.03 2 2 0 36 102.162 0 ↓

Parameters Provided:

target.name = NOS3-5-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'NOS3-5-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=NOS3-5-E&target.type=B10&filter.purchasability=purchasable

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